[3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]carbamate

C23H23N5O3S3 — CID 87212389

About [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]carbamate

[3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]carbamate (PubChem CID 87212389) has the molecular formula C23H23N5O3S3 and a molecular weight of 513.67 g/mol. Its IUPAC name is [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]carbamate
• PubChem CID: 87212389
• Molecular Formula: C23H23N5O3S3
• Molecular Weight: 513.67 g/mol
• Exact Mass: 513.10
• IUPAC Name: [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]carbamate
• SMILES: CN(C)c1ncc(CNC(=O)OC2CCc3c(sc(NC(=O)/C=C/c4cccs4)c3C#N)C2)s1
• InChI: InChI=1S/C23H23N5O3S3/c1-28(2)22-25-12-16(33-22)13-26-23(30)31-14-5-7-17-18(11-24)21(34-19(17)10-14)27-20(29)8-6-15-4-3-9-32-15/h3-4,6,8-9,12,14H,5,7,10,13H2,1-2H3,(H,26,30)(H,27,29)/b8-6+
• InChIKey: OUUOHWGIMDHPPS-SOFGYWHQSA-N
• XLogP: 4.64
• TPSA: 107.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.67
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]carbamate?

The IUPAC name of [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]carbamate (CID 87212389) is [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]carbamate.

What is the SMILES notation for [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]carbamate?

The canonical SMILES for [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]carbamate is CN(C)c1ncc(CNC(=O)OC2CCc3c(sc(NC(=O)/C=C/c4cccs4)c3C#N)C2)s1.

What is the InChIKey of [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]carbamate?

The InChIKey is OUUOHWGIMDHPPS-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H23N5O3S3/c1-28(2)22-25-12-16(33-22)13-26-23(30)31-14-5-7-17-18(11-24)21(34-19(17)10-14)27-20(29)8-6-15-4-3-9-32-15/h3-4,6,8-9,12,14H,5,7,10,13H2,1-2H3,(H,26,30)(H,27,29)/b8-6+.

What are the key properties of [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]carbamate?

[3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]carbamate has a molecular weight of 513.67 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]carbamate is sourced from PubChem (CID 87212389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).